1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C26H33N5O2 — CID 110064507

IUPAC1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cn2cnc3ccccc32)CCNCc2ccccc21
InChIInChI=1S/C26H33N5O2/c1-20(2)16-25(32)31-14-7-13-29(15-12-27-17-21-8-3-5-10-23(21)31)26(33)18-30-19-28-22-9-4-6-11-24(22)30/h3-6,8-11,19-20,27H,7,12-18H2,1-2H3
InChIKeyOGPWMQNAGVQITJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.44
Rot. Bonds4

About 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110064507) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
PubChem CID110064507
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cn2cnc3ccccc32)CCNCc2ccccc21
InChIInChI=1S/C26H33N5O2/c1-20(2)16-25(32)31-14-7-13-29(15-12-27-17-21-8-3-5-10-23(21)31)26(33)18-30-19-28-22-9-4-6-11-24(22)30/h3-6,8-11,19-20,27H,7,12-18H2,1-2H3
InChIKeyOGPWMQNAGVQITJ-UHFFFAOYSA-N
XLogP3.44
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068793
5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 133068755
1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride
CID 171699929
5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one
CID 110064502
1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068778
2-(benzimidazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 4171967
1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133080410
5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
CID 171687595
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653
2-(benzimidazol-1-yl)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92576841
1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 110063914
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 110064507) is 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(C(=O)Cn2cnc3ccccc32)CCNCc2ccccc21.
What is the InChIKey of 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The InChIKey is OGPWMQNAGVQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-20(2)16-25(32)31-14-7-13-29(15-12-27-17-21-8-3-5-10-23(21)31)26(33)18-30-19-28-22-9-4-6-11-24(22)30/h3-6,8-11,19-20,27H,7,12-18H2,1-2H3.
What are the key properties of 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 447.58 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110064507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).